The Potentials in Solar Cells for MEH‐PPV Derivatives: Molecular Design and Performance Prediction,Bulletin of the Korean Chemical Society

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The Potentials in Solar Cells for MEH‐PPV Derivatives: Molecular Design and Performance Prediction
Bulletin of the Korean Chemical Society ( IF 2.3 ) Pub Date : 2020-07-06 , DOI: 10.1002/bkcs.12059
Xiaohua Xie ₁ , Xu Liu ₁ , Dan Zeng ₁ , Longfeng Zhao ₁

Affiliation

In this contribution, the polymer poly(2‐methoxy‐5(2′‐ethyl‐hexyloxy)‐1,4‐phenylene vinylene) (MEH‐PPV) is researched at the aspect of electronic and structural properties to locate the relationships between structures and the experimental properties by employing DFT and TD‐DFT method. The studied properties refer to the geometry features, absorption spectra, frontier molecular orbital properties, hole transport properties, and exciton dissociation ability at polymer/PC₆₁BM interface. In addition, four MEH‐PPV derivatives, MEH‐PPV substituted with F atoms, are designed and studied through comparing with the properties of MEH‐PPV. The results indicate that MEH‐PPV has low HOMO levels and large hole transport property, which result in its preferable performance. Besides, the designed polymers are promising candidates as PSC donors due to better exciton dissociation ability and larger theoretical V_OC owing to lower highest occupied molecule levels, in special, MEH‐PPV‐Fc has better hole transport properties than MEH‐PPV due to smaller m*.

中文翻译：

MEH-PPV衍生物在太阳能电池中的潜力：分子设计和性能预测

在这一贡献中，从电子和结构特性方面研究了聚合物聚（2-甲氧基-5（2'-乙基己氧基）-1,4-亚苯基亚乙烯基）（MEH-PPV），以定位结构之间的关系以及采用DFT和TD-DFT方法的实验性质。研究的性质涉及聚合物/ PC ₆₁的几何特征，吸收光谱，前沿分子轨道性质，空穴传输性质和激子解离能力BM接口。此外，通过与MEH-PPV的性质比较，设计和研究了四种MEH-PPV衍生物（被F原子取代的MEH-PPV）。结果表明，MEH-PPV具有较低的HOMO水平和较大的空穴传输性能，因此具有较好的性能。此外，由于较高的激子离解能力和较高的理论V _OC（由于较低的最高占据分子水平），设计的聚合物有望成为PSC供体，特别是由于较小的MEH-PPV-Fc具有比MEH-PPV更好的空穴传输性能M *。

更新日期：2020-07-06

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